Compound information
- Natural Products
- ZC1564641
- Molecular Formula
- C22H24O8
- Molecular Weight
- 416.147117728 g/mol
- Structure
-
- IUPAC Name
- 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbaldehyde
- InChI
- InChI=1S/C22H24O8/c23-15-17-1-3-19-21(13-17)29-11-7-26-6-10-28-20-4-2-18(16-24)14-22(20)30-12-8-25-5-9-27-19/h1-4,13-16H,5-12H2
- InChI Key
- QYPDFOYBOVJVFU-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)OCCOCCOc1ccc(C=O)cc1OCCOCCO2
- Source
- ZINC000004566282
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 89.52 Å2 | LogP | 1.645 |
| LogS | -5.402 | LogD | 2.881 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.929 |
| HIA | 0.957 | F20 % | 0.017 |
| F30 % | 0.0 | Caco-2 | -4.549 |
| MDCK | -4.611 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.334 | PPB | 88.35 |
| VD | 0.851 | Fu | 0.971 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.432 |
| CYP2A6 substrate | 0.583 | CYP2B6 substrate | 0.52 |
| CYP2C19 inhibitor | 0.563 | CYP2C19 substrate | 0.599 |
| CYP2C8 substrate | 0.57 | CYP2C9 inhibitor | 0.777 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.127 |
| CYP2D6 substrate | 0.866 | CYP2E1 substrate | 0.476 |
| CYP3A4 inhibitor | 0.101 | CYP3A4 substrate | 0.972 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.201 | CL | 9.182 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.686 | Hepatotoxicity | 0.718 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.021 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.148 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.45 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.407 | IGC50 | 3.503 |
| LC50FM | 4.3 | LC50DM | 3.987 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.622 | NR-AR-LBD | 0.539 |
| NR-AhR | 0.033 | NR-Aromatase | 0.173 |
| NR-ER | 0.384 | NR-ER-LBD | 0.512 |
| NR-PPAR-gamma | 0.258 | SR-ARE | 0.818 |
| SR-ATAD5 | 0.875 | SR-HSE | 0.473 |
| SR-MMP | 0.794 | SR-p53 | 0.611 |
Similar covalent drugs
No similar covalent drugs found for this compound.